An evaluation of the spectral properties of nerve agents for laser ionization mass spectrometry

Tomoko Imasaka, Totaro Imasaka

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Excitation energies, oscillator strengths, and vacuum-ultraviolet/deep-ultraviolet absorption spectra were calculated for nerve agents, such as sarin, soman, VX, tabun, mustard gas, and analogs. We used time-dependent density functional theory (TD-DFT) methods that included B3LYP combined with basis sets of cc-pVDZ and cc-pVTZ, and ωB97XD with cc-pVTZ. The vertical ionization energies were also calculated for these compounds, in order to collect additional information relative to the optimal pathways for multiphoton ionization in mass spectrometry.

Original languageEnglish
Pages (from-to)1113-1120
Number of pages8
Journalanalytical sciences
Volume30
Issue number12
DOIs
Publication statusPublished - 2014

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry

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